7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine

• ChemBase ID: 178373
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: c1(ccc2c(c1)CNCCS2)OC
• Canonical SMILES: COc1ccc2c(c1)CNCCS2
• InChI: InChI=1S/C10H13NOS/c1-12-9-2-3-10-8(6-9)7-11-4-5-13-10/h2-3,6,11H,4-5,7H2,1H3
• InChIKey: VXSSDKLUAZVADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
• IUPAC Traditional name: 7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
• Synonyms: 2,3,4,5-Tetrahydro-7-methoxy-1,4-benzothiazepineDiscontinued

Database IDs

• CAS Number: 145903-31-7
• PubChem SID: 164234283
• PubChem CID: 11805628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4110559
• LogD (pH = 7.4): 0.13378619
• Log P: 1.5709301
• Molar Refractivity: 56.7623 cm^3
• Polarizability: 22.209944 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T293855

A tetrahydrobenzothiazepine compound for treating or reducing muscle fatigue. An intermediate of S-107, the ryanodine receptor-based Ca2+-channel stabilizer.

REFERENCES

• Brillantes, A., et al.: Cell, 77, 513 (1994)
• Wehrens, X., et al.: Science, 304, 292 (1994)
• Thevis, M., et al.: Drug Test Anal., 1, 32 (1994)